5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 556117
• 分子式: C29H30N2O4
• 平均质量: 470.5595
• 单一同位素质量: 470.22055745
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(ccc3)C)CC1)O)cc2)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C29H30N2O4/c1-20-4-3-5-21(16-20)19-31-14-12-29(33,13-15-31)23-6-11-26-22(17-23)18-27(35-26)28(32)30-24-7-9-25(34-2)10-8-24/h3-11,16-18,33H,12-15,19H2,1-2H3,(H,30,32)
• InChIKey: PBLCETIEDZJIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-{4-hydroxy-1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
• 别名: 5-[4-hydroxy-1-(3-methylbenzyl)-4-piperidinyl]-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.785086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2936333
• LogD (pH = 7.4): 2.9532652
• Log P: 4.4077034
• 摩尔折射率: 138.5837 cm^3
• 极化性: 53.675106 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.58
• LOG S: -6.18
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 5